(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid

C30H44ClN3O4 — CID 165023927

About (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid (PubChem CID 165023927) has the molecular formula C30H44ClN3O4 and a molecular weight of 546.15 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid
• PubChem CID: 165023927
• Molecular Formula: C30H44ClN3O4
• Molecular Weight: 546.15 g/mol
• Exact Mass: 545.30
• IUPAC Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid
• SMILES: CCC(=O)N(C1CCC(C)CC1)[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H44ClN3O4/c1-6-27(35)34(22-13-7-19(2)8-14-22)23-15-26(29(37)38)33(16-23)28(36)25-18-32(30(3,4)5)17-24(25)20-9-11-21(31)12-10-20/h9-12,19,22-26H,6-8,13-18H2,1-5H3,(H,37,38)/t19?,22?,23-,24-,25+,26-/m0/s1
• InChIKey: LOWKOZIPEABPGB-MVXKTXHGSA-N
• XLogP: 5.03
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid (CID 165023927) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid is CCC(=O)N(C1CCC(C)CC1)[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C1.

What is the InChIKey of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid?

The InChIKey is LOWKOZIPEABPGB-MVXKTXHGSA-N. The full InChI is InChI=1S/C30H44ClN3O4/c1-6-27(35)34(22-13-7-19(2)8-14-22)23-15-26(29(37)38)33(16-23)28(36)25-18-32(30(3,4)5)17-24(25)20-9-11-21(31)12-10-20/h9-12,19,22-26H,6-8,13-18H2,1-5H3,(H,37,38)/t19?,22?,23-,24-,25+,26-/m0/s1.

What are the key properties of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid?

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 546.15 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165023927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).